benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate

C17H16FNO3 — CID 20758956

IUPACbenzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate
SMILESO=CCC(NC(=O)OCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H16FNO3/c18-15-8-4-7-14(11-15)16(9-10-20)19-17(21)22-12-13-5-2-1-3-6-13/h1-8,10-11,16H,9,12H2,(H,19,21)
InChIKeyKDCKPTAYFMEKGY-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.38
Rot. Bonds6

About benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate

benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate (PubChem CID 20758956) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate
PubChem CID20758956
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Namebenzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate
SMILESO=CCC(NC(=O)OCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H16FNO3/c18-15-8-4-7-14(11-15)16(9-10-20)19-17(21)22-12-13-5-2-1-3-6-13/h1-8,10-11,16H,9,12H2,(H,19,21)
InChIKeyKDCKPTAYFMEKGY-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 20758955
benzyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 59985516
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837
benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
CID 11438457
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 154713972
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
benzyl N-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
CID 12000243
benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate
CID 175075739

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate (CID 20758956) is benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate is O=CCC(NC(=O)OCc1ccccc1)c1cccc(F)c1.
What is the InChIKey of benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate?
The InChIKey is KDCKPTAYFMEKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-15-8-4-7-14(11-15)16(9-10-20)19-17(21)22-12-13-5-2-1-3-6-13/h1-8,10-11,16H,9,12H2,(H,19,21).
What are the key properties of benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate?
benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate has a molecular weight of 301.32 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 20758956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).